3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

C33H43FN4O5S2 — CID 70085026

IUPAC3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCCCC[C@@H]1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIInChI=1S/C33H43FN4O5S2/c1-2-3-6-24-18-25-17-23(9-10-31(39)40)19-29(32(25)35-21-24)45(42,43)37-27(20-30-36-26-7-4-5-8-28(26)44-30)33(41)38-15-12-22(11-14-34)13-16-38/h4-5,7-8,17,19,22,24,27,35,37H,2-3,6,9-16,18,20-21H2,1H3,(H,39,40)/t24-,27-/m0/s1
InChIKeyHKLYNDNUPABAAI-IGKIAQTJSA-N
MW658.86 g/mol
LogP5.58
Rot. Bonds14

About 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid

3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (PubChem CID 70085026) has the molecular formula C33H43FN4O5S2 and a molecular weight of 658.86 g/mol. Its IUPAC name is 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
PubChem CID70085026
Molecular FormulaC33H43FN4O5S2
Molecular Weight658.86 g/mol
Exact Mass658.27
IUPAC Name3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
SMILESCCCC[C@@H]1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIInChI=1S/C33H43FN4O5S2/c1-2-3-6-24-18-25-17-23(9-10-31(39)40)19-29(32(25)35-21-24)45(42,43)37-27(20-30-36-26-7-4-5-8-28(26)44-30)33(41)38-15-12-22(11-14-34)13-16-38/h4-5,7-8,17,19,22,24,27,35,37H,2-3,6,9-16,18,20-21H2,1H3,(H,39,40)/t24-,27-/m0/s1
InChIKeyHKLYNDNUPABAAI-IGKIAQTJSA-N
XLogP5.58
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.86
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid
CID 70086579
ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
CID 70083975
ethyl 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-(methylsulfanylmethyl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
CID 70085667
8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
CID 70086690
methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
CID 70084549
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791237
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791259
2-[4-[3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70086280
(2S)-3-(1,3-benzothiazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoic acid
CID 54426291
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 54128553
N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 15519907

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid (CID 70085026) is 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is CCCC[C@@H]1CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1.
What is the InChIKey of 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
The InChIKey is HKLYNDNUPABAAI-IGKIAQTJSA-N. The full InChI is InChI=1S/C33H43FN4O5S2/c1-2-3-6-24-18-25-17-23(9-10-31(39)40)19-29(32(25)35-21-24)45(42,43)37-27(20-30-36-26-7-4-5-8-28(26)44-30)33(41)38-15-12-22(11-14-34)13-16-38/h4-5,7-8,17,19,22,24,27,35,37H,2-3,6,9-16,18,20-21H2,1H3,(H,39,40)/t24-,27-/m0/s1.
What are the key properties of 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid?
3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid has a molecular weight of 658.86 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-8-[[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3-butyl-1,2,3,4-tetrahydroquinolin-6-yl]propanoic acid is sourced from PubChem (CID 70085026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).